FMO DATABASE

FMODB ID: Q16QY

Calculation Name: 2YVS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YVS

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SM78

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2544350.248926
FMO2-HF: Nuclear repulsion	2462084.11578
FMO2-HF: Total energy	-82266.133146
FMO2-MP2: Total energy	-82514.513511

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-20.765	-14.583	23.954	-8.431	-21.708	-0.033

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	VAL	0	0.000	-0.010	3.303	0.515	2.399	0.005	-0.669	-1.220	0.000
4	A	4	HIS	0	-0.016	0.007	5.230	-0.400	-0.322	-0.001	-0.007	-0.070	0.000
5	A	5	ALA	0	0.027	-0.010	8.899	0.110	0.110	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.002	-0.005	10.572	0.007	0.007	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.904	-0.943	12.433	0.155	0.155	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.082	-0.042	11.758	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.015	-0.008	8.309	0.057	0.057	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.007	-0.004	2.856	-1.455	-0.747	1.899	-0.571	-2.036	0.002
11	A	11	VAL	0	0.014	0.013	4.148	-0.260	0.030	-0.001	-0.072	-0.217	0.000
12	A	12	ALA	0	0.025	0.005	2.434	-3.330	-1.834	4.275	-2.417	-3.354	-0.020
13	A	13	PRO	0	0.073	0.032	2.510	-0.994	-0.472	0.768	0.090	-1.380	0.000
14	A	14	GLY	0	-0.031	-0.020	5.539	0.181	0.181	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.898	-0.943	7.774	-0.741	-0.741	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.002	0.027	2.447	-0.502	-0.134	0.638	-0.256	-0.751	0.000
17	A	17	ASP	-1	-0.803	-0.904	4.441	-0.002	0.108	-0.001	-0.008	-0.102	0.000
18	A	18	LEU	0	-0.037	-0.032	4.113	-0.486	-0.358	0.000	-0.033	-0.095	0.000
19	A	19	LEU	0	-0.002	-0.024	5.948	0.427	0.427	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.873	-0.922	2.070	-7.174	-6.011	3.791	-2.043	-2.912	-0.025
21	A	21	VAL	0	-0.019	-0.018	2.342	-1.222	-0.319	4.618	-1.735	-3.785	-0.001
22	A	22	HIS	0	-0.049	-0.038	2.970	3.097	2.059	0.075	1.371	-0.409	-0.001
23	A	23	ALA	0	-0.017	-0.004	6.030	0.177	0.177	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.876	0.941	2.330	-5.950	-6.522	7.889	-2.047	-5.270	0.012
25	A	25	LEU	0	0.002	0.003	5.161	-0.649	-0.507	-0.001	-0.034	-0.107	0.000
26	A	26	ALA	0	0.006	0.032	7.371	-0.649	-0.649	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.009	-0.006	10.480	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.026	-0.035	8.769	-0.140	-0.140	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.067	-0.026	12.160	-0.129	-0.129	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.025	-0.012	10.309	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.004	0.000	10.502	0.196	0.196	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.057	0.041	7.557	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.035	-0.020	9.665	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.018	-0.026	5.997	-0.126	-0.126	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.038	0.036	11.294	0.127	0.127	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.008	0.007	10.742	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.001	-0.017	11.470	-0.083	-0.083	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.767	-0.870	8.215	-0.200	-0.200	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.001	-0.013	11.162	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.032	0.012	11.842	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.008	-0.011	12.639	0.057	0.057	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.096	0.080	8.386	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.012	-0.012	5.578	0.203	0.203	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.010	-0.001	8.309	0.070	0.070	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.027	-0.012	10.724	0.028	0.028	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.017	0.004	10.212	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.008	-0.003	11.148	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.008	-0.005	13.886	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.910	0.971	13.300	-0.079	-0.079	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.008	0.002	16.947	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.035	-0.009	14.880	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.017	-0.004	14.379	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.013	-0.003	16.064	0.056	0.056	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.041	0.000	17.592	0.021	0.021	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.014	-0.018	19.123	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.063	-0.023	15.922	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.033	-0.008	21.175	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.049	0.023	13.041	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.051	0.020	16.782	0.042	0.042	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.015	0.013	17.122	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.775	-0.842	14.015	0.552	0.552	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.004	0.016	12.031	0.128	0.128	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.009	-0.011	11.438	-0.100	-0.100	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.026	-0.004	12.036	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.019	0.022	11.203	0.090	0.090	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.012	0.011	11.345	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.024	0.024	12.549	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.968	0.999	15.208	0.223	0.223	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.016	-0.025	17.542	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.050	0.009	21.080	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.832	0.904	23.548	0.074	0.074	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.005	0.014	21.965	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.876	0.946	21.134	0.089	0.089	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.876	0.919	13.779	0.371	0.371	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.029	-0.011	17.440	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.876	0.930	9.977	0.311	0.311	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.014	-0.016	15.125	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.019	-0.019	14.953	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.022	-0.004	13.743	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.015	-0.019	12.957	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.009	0.010	15.779	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.055	0.034	17.730	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.925	0.973	17.691	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.030	-0.022	19.456	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.040	0.022	23.193	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.056	-0.028	23.147	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.083	0.040	24.133	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.033	-0.018	24.282	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.776	-0.867	20.473	0.118	0.118	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.024	-0.002	20.118	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.020	0.003	15.486	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.793	0.850	17.017	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.047	0.007	20.110	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.007	-0.002	15.258	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.006	0.001	15.620	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.025	0.015	18.031	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.088	-0.046	19.568	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.004	-0.027	19.643	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.024	0.029	19.131	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.039	-0.004	19.992	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.014	-0.009	21.148	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.026	-0.015	19.555	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.881	0.926	11.144	0.533	0.533	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.004	0.005	11.751	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.837	-0.916	10.908	-0.450	-0.450	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.829	-0.897	6.274	-0.692	-0.692	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.002	-0.005	6.834	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.008	0.007	6.608	0.169	0.169	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.019	-0.012	7.542	-0.144	-0.144	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.941	0.959	9.051	-0.384	-0.384	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.018	0.006	7.319	0.128	0.128	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.765	0.846	11.406	-0.751	-0.751	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.042	0.023	14.005	0.086	0.086	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.034	-0.026	16.093	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.908	0.951	16.958	-0.471	-0.471	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.030	19.310	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.051	0.027	14.168	0.045	0.045	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.019	0.002	18.826	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.031	0.003	16.087	0.028	0.028	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.014	0.027	19.294	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.799	0.894	22.428	-0.116	-0.116	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.896	0.946	24.611	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.069	0.041	28.125	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.033	-0.009	28.513	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.026	0.004	30.317	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.026	0.012	32.177	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.054	-0.026	31.952	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.009	-0.002	25.220	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.006	0.017	28.681	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.951	0.969	29.555	-0.135	-0.135	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.014	-0.001	26.754	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.023	0.008	29.742	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.037	0.003	26.941	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.030	0.003	25.128	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.014	0.016	21.750	0.018	0.018	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.852	0.939	17.943	-0.493	-0.493	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.006	-0.017	14.394	0.020	0.020	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.005	-0.010	19.205	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.027	-0.017	17.686	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.030	0.021	22.119	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.027	-0.026	20.160	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.863	-0.930	23.862	0.062	0.062	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.892	-0.939	24.158	0.086	0.086	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.928	-0.972	27.029	0.031	0.031	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.897	-0.945	28.538	0.087	0.087	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.033	29.904	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.038	-0.017	28.215	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.013	0.009	25.419	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.043	-0.030	25.355	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.030	-0.001	20.382	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.003	-0.005	21.314	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	TYR	0	-0.033	-0.023	13.478	0.038	0.038	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.025	0.004	18.655	0.032	0.032	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.047	0.018	15.053	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.019	0.007	18.668	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	156	HIS	0	0.031	0.013	20.266	0.023	0.023	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.064	0.015	23.108	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.985	0.996	24.640	-0.187	-0.187	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.951	-0.975	24.578	0.226	0.226	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.061	-0.035	21.191	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.893	-0.937	24.378	0.212	0.212	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.958	0.975	27.470	-0.195	-0.195	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.040	-0.017	23.314	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.852	0.892	21.477	-0.298	-0.298	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.954	-0.960	27.284	0.138	0.138	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.032	-0.007	30.155	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.092	-0.049	25.644	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.069	0.051	29.057	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.042	-0.034	28.107	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.837	-0.897	25.720	0.128	0.128	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.802	-0.899	21.486	0.299	0.299	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.005	0.006	20.280	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.946	0.957	17.686	-0.125	-0.125	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.005	-0.015	12.485	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.012	0.015	14.364	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.762	-0.868	13.490	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.010	-0.010	14.616	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.793	0.871	10.048	0.322	0.322	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.005	-0.009	16.206	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.837	0.905	19.366	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.068	-0.025	18.588	0.012	0.012	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.052	0.034	19.313	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.804	0.888	20.666	0.017	0.017	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.004	0.001	18.801	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.039	-0.029	16.496	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.008	0.021	19.457	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.048	-0.035	22.600	0.014	0.014	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.016	-0.012	25.305	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.910	-0.942	27.730	0.045	0.045	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.000	-0.009	26.105	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.001	-0.002	23.842	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.001	0.015	18.537	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.015	0.002	23.204	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.758	-0.853	19.951	0.198	0.198	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.032	-0.024	22.979	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.788	0.902	19.097	-0.187	-0.187	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.018	-0.012	21.391	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.901	0.964	24.211	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	199	TYR	0	-0.064	-0.076	19.671	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.012	0.006	23.450	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.732	-0.846	22.704	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.029	-0.015	22.944	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.039	0.002	24.455	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.010	0.003	25.114	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.042	0.014	24.222	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.001	0.005	24.091	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.003	0.001	27.195	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.012	0.000	27.361	0.006	0.006	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.038	0.030	29.094	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.075	0.008	31.771	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.034	-0.022	32.120	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.060	0.010	24.054	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.024	0.022	28.808	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.934	0.965	30.841	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.021	0.002	25.873	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.064	0.041	26.576	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.877	0.961	27.319	0.053	0.053	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.015	-0.017	28.826	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.093	0.067	22.809	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)